3-(aminomethyl)-N,N-dibutyl-1,1-dioxothiolan-3-amine

C13H28N2O2S — CID 55159312

IUPAC3-(aminomethyl)-N,N-dibutyl-1,1-dioxothiolan-3-amine
SMILESCCCCN(CCCC)C1(CN)CCS(=O)(=O)C1
InChIInChI=1S/C13H28N2O2S/c1-3-5-8-15(9-6-4-2)13(11-14)7-10-18(16,17)12-13/h3-12,14H2,1-2H3
InChIKeySZYRUEUVXKTVBO-UHFFFAOYSA-N
MW276.45 g/mol
LogP1.40
Rot. Bonds8

About 3-(aminomethyl)-N,N-dibutyl-1,1-dioxothiolan-3-amine

3-(aminomethyl)-N,N-dibutyl-1,1-dioxothiolan-3-amine (PubChem CID 55159312) has the molecular formula C13H28N2O2S and a molecular weight of 276.45 g/mol. Its IUPAC name is 3-(aminomethyl)-N,N-dibutyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-N,N-dibutyl-1,1-dioxothiolan-3-amine
PubChem CID55159312
Molecular FormulaC13H28N2O2S
Molecular Weight276.45 g/mol
Exact Mass276.19
IUPAC Name3-(aminomethyl)-N,N-dibutyl-1,1-dioxothiolan-3-amine
SMILESCCCCN(CCCC)C1(CN)CCS(=O)(=O)C1
InChIInChI=1S/C13H28N2O2S/c1-3-5-8-15(9-6-4-2)13(11-14)7-10-18(16,17)12-13/h3-12,14H2,1-2H3
InChIKeySZYRUEUVXKTVBO-UHFFFAOYSA-N
XLogP1.40
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(aminomethyl)-N,N-dibutyl-1,1-dioxothiolan-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N,N-dibutyl-1,1-dioxothiolan-3-amine?
The IUPAC name of 3-(aminomethyl)-N,N-dibutyl-1,1-dioxothiolan-3-amine (CID 55159312) is 3-(aminomethyl)-N,N-dibutyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for 3-(aminomethyl)-N,N-dibutyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for 3-(aminomethyl)-N,N-dibutyl-1,1-dioxothiolan-3-amine is CCCCN(CCCC)C1(CN)CCS(=O)(=O)C1.
What is the InChIKey of 3-(aminomethyl)-N,N-dibutyl-1,1-dioxothiolan-3-amine?
The InChIKey is SZYRUEUVXKTVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O2S/c1-3-5-8-15(9-6-4-2)13(11-14)7-10-18(16,17)12-13/h3-12,14H2,1-2H3.
What are the key properties of 3-(aminomethyl)-N,N-dibutyl-1,1-dioxothiolan-3-amine?
3-(aminomethyl)-N,N-dibutyl-1,1-dioxothiolan-3-amine has a molecular weight of 276.45 g/mol, XLogP of 1.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N,N-dibutyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 55159312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).